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pyproject.toml
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pyproject.toml
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[build-system]
requires = ["ase", "atomistics", "defusedxml", "h5py", "matplotlib", "mendeleev", "mp-api", "numpy", "pandas", "phonopy", "pint", "pyiron_base", "pylammpsmpi", "scipy", "scikit-learn", "seekpath", "setuptools", "spglib", "structuretoolkit", "versioneer[toml]==0.29"]
build-backend = "setuptools.build_meta"
[project]
name = "pyiron_atomistics"
description = "An interface to atomistic simulation codes including but not limited to GPAW, LAMMPS, S/Phi/nX and VASP."
authors = [
{ name = "Max-Planck-Institut für Eisenforschung GmbH - Computational Materials Design (CM) Department", email = "pyiron@mpie.de" },
]
readme = "README.md"
license = { file = "LICENSE" }
keywords = ["pyiron"]
requires-python = ">=3.9, <3.13"
classifiers = [
"Development Status :: 5 - Production/Stable",
"Topic :: Scientific/Engineering :: Physics",
"License :: OSI Approved :: BSD License",
"Intended Audience :: Science/Research",
"Operating System :: OS Independent",
"Programming Language :: Python :: 3.9",
"Programming Language :: Python :: 3.10",
"Programming Language :: Python :: 3.11",
"Programming Language :: Python :: 3.12",
]
dependencies = [
"ase==3.23.0",
"atomistics==0.1.29",
"defusedxml==0.7.1",
"h5py==3.11.0",
"matplotlib==3.8.4",
"mendeleev==0.17.0",
"mp-api==0.41.2",
"numpy==1.26.4",
"pandas==2.2.2",
"phonopy==2.23.1",
"pint==0.23",
"pyiron_base==0.9.1",
"pyiron_snippets==0.1.1",
"pylammpsmpi==0.2.19",
"scipy==1.13.1",
"scikit-learn==1.5.0",
"seekpath==2.1.0",
"spglib==2.4.0",
"structuretoolkit==0.0.24",
]
dynamic = ["version"]
[project.urls]
Homepage = "https://pyiron.org"
Documentation = "https://pyiron.readthedocs.io"
Repository = "https://github.com/pyiron/pyiron_atomistics"
[tool.setuptools.packages.find]
include = ["pyiron_atomistics*"]
[tool.setuptools.package-data]
"*" = ["data/*.csv"]
[tool.setuptools.dynamic]
version = {attr = "pyiron_atomistics.__version__"}
[tool.versioneer]
VCS = "git"
style = "pep440-pre"
versionfile_source = "pyiron_atomistics/_version.py"
parentdir_prefix = "pyiron_atomistics"
tag_prefix = "pyiron_atomistics-"